5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione

C15H19BrN2O2 — CID 61388446

IUPAC5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione
SMILESCc1cc(Br)cc2c1N(CCNC(C)(C)C)C(=O)C2=O
InChIInChI=1S/C15H19BrN2O2/c1-9-7-10(16)8-11-12(9)18(14(20)13(11)19)6-5-17-15(2,3)4/h7-8,17H,5-6H2,1-4H3
InChIKeyBGKMSZFZGQSBFY-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.67
Rot. Bonds3

About 5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione

5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione (PubChem CID 61388446) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione
PubChem CID61388446
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione
SMILESCc1cc(Br)cc2c1N(CCNC(C)(C)C)C(=O)C2=O
InChIInChI=1S/C15H19BrN2O2/c1-9-7-10(16)8-11-12(9)18(14(20)13(11)19)6-5-17-15(2,3)4/h7-8,17H,5-6H2,1-4H3
InChIKeyBGKMSZFZGQSBFY-UHFFFAOYSA-N
XLogP2.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione?
The IUPAC name of 5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione (CID 61388446) is 5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione?
The canonical SMILES for 5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione is Cc1cc(Br)cc2c1N(CCNC(C)(C)C)C(=O)C2=O.
What is the InChIKey of 5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione?
The InChIKey is BGKMSZFZGQSBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-9-7-10(16)8-11-12(9)18(14(20)13(11)19)6-5-17-15(2,3)4/h7-8,17H,5-6H2,1-4H3.
What are the key properties of 5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione?
5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione has a molecular weight of 339.23 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-(tert-butylamino)ethyl]-7-methylindole-2,3-dione is sourced from PubChem (CID 61388446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).